CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07685 (7163)

Formula C₁₈H₂₂N₆O₃S

MW 402.47

InChIKey NMAZGYDYIYLSLJ-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 4.3285

PSA 132.88

MR 104.54

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.26122

PM7_Total_Energy_ev -4686.02359

PM7_Electronic_Energy_ev -36929.0151

PM7_Dipole_Debye 3.76889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 408.24

PM7_COSMO_Volue_cubic_ang 451.2

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -5.3465

PM7_Electronigativity_ev 5.3465

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 3.491518535483083

OPENEYE_Name 4-[[5-(cyclohexylmethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide

SMILES c1cc(ccc1Nc2cc(nc3n2ncn3)OCC4CCCCC4)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc(cc1)Nc1cc(OCC2CCCCC2)nc2n1ncn2

InChI 1/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)/f/h19H2

InChI_3D 1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)

AuxInfo 1/1/N:12,13,14,15,16,1,2,3,4,9,18,5,17,6,7,10,11,8,23,19,20,24,21,22,25,26,27,28/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:m/E:m/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;d9;s9;;s12;s12;s13;s14;s15s16;s17;s5d8;d5;s8d11;s8s10s20;;s6s10;;;s11s18;s7s23d25d26;s1;s2;s3;s4;s5;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s23;s23;s24;/rC:.0049,3.7579,0;-.8626,2.2554,0;-.8657,4.2605,0;-1.7332,2.758,0;3.2858,-.5036,0;.002,2.7579,0;-1.7391,3.7631,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-2.1546,-5.7963,0;-2.4988,-4.8574,0;-1.1704,-5.9734,0;-1.8523,-4.0878,0;-.5238,-5.2037,0;-.8615,-4.257,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-3.4711,4.7631,0;.868,2.2579,0;-3.1051,3.3971,0;-2.1051,5.1291,0;-.8653,-1.507,0;-2.6051,4.2631,0;.4383,4.0073,0;-.8619,1.7554,0;-.8642,4.7605,0;-2.1654,2.5067,0;3.7858,-.5036,0;-.4337,.2487,0;-2.1554,-6.2963,0;-2.647,-5.8834,0;-2.9315,-5.108,0;-2.8204,-4.4745,0;-.7377,-6.2241,0;-1.3426,-6.4428,0;-2.2856,-3.8384,0;-1.6828,-3.6173,0;-.0897,-4.9557,0;-.2034,-5.5876,0;-.3688,-4.1714,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-3.9041,4.5131,0;-3.4711,5.2631,0;1.301,2.5079,0;

Duplicates DB07685

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07685.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07685.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07685.sdf

Formula	C₁₈H₂₂N₆O₃S
MW	402.47
InChIKey	NMAZGYDYIYLSLJ-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	4.3285
PSA	132.88
MR	104.54
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.26122
PM7_Total_Energy_ev	-4686.02359
PM7_Electronic_Energy_ev	-36929.0151
PM7_Dipole_Debye	3.76889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	408.24
PM7_COSMO_Volue_cubic_ang	451.2
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-5.3465
PM7_Electronigativity_ev	5.3465
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	3.491518535483083
OPENEYE_Name	4-[[5-(cyclohexylmethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2cc(nc3n2ncn3)OCC4CCCCC4)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc(cc1)Nc1cc(OCC2CCCCC2)nc2n1ncn2
InChI	1/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)/f/h19H2
InChI_3D	1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)
AuxInfo	1/1/N:12,13,14,15,16,1,2,3,4,9,18,5,17,6,7,10,11,8,23,19,20,24,21,22,25,26,27,28/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:m/E:m/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;d9;s9;;s12;s12;s13;s14;s15s16;s17;s5d8;d5;s8d11;s8s10s20;;s6s10;;;s11s18;s7s23d25d26;s1;s2;s3;s4;s5;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s23;s23;s24;/rC:.0049,3.7579,0;-.8626,2.2554,0;-.8657,4.2605,0;-1.7332,2.758,0;3.2858,-.5036,0;.002,2.7579,0;-1.7391,3.7631,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-2.1546,-5.7963,0;-2.4988,-4.8574,0;-1.1704,-5.9734,0;-1.8523,-4.0878,0;-.5238,-5.2037,0;-.8615,-4.257,0;-.8639,-2.507,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-3.4711,4.7631,0;.868,2.2579,0;-3.1051,3.3971,0;-2.1051,5.1291,0;-.8653,-1.507,0;-2.6051,4.2631,0;.4383,4.0073,0;-.8619,1.7554,0;-.8642,4.7605,0;-2.1654,2.5067,0;3.7858,-.5036,0;-.4337,.2487,0;-2.1554,-6.2963,0;-2.647,-5.8834,0;-2.9315,-5.108,0;-2.8204,-4.4745,0;-.7377,-6.2241,0;-1.3426,-6.4428,0;-2.2856,-3.8384,0;-1.6828,-3.6173,0;-.0897,-4.9557,0;-.2034,-5.5876,0;-.3688,-4.1714,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-3.9041,4.5131,0;-3.4711,5.2631,0;1.301,2.5079,0;
Duplicates	DB07685
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07685.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07685.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07685.sdf